2-(methoxymethyl)-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 381799
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C25H27N5O3S/c1-16-26-19(15-34-16)13-29(2)25(32)20-11-18(27-23(31)10-17-8-6-5-7-9-17)12-21-24(20)30(3)22(28-21)14-33-4/h5-9,11-12,15H,10,13-14H2,1-4H3,(H,27,31)
• InChIKey: CQCSJNIHDFXDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: 2-(methoxymethyl)-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.242263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3803961
• LogD (pH = 7.4): 2.389846
• Log P: 2.3899684
• 摩尔折射率: 132.9555 cm^3
• 极化性: 50.90154 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7